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64 lines
3.0 KiB
OpenEdge ABL
64 lines
3.0 KiB
OpenEdge ABL
/*
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*
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* Copyright (c) 2014, Novartis Institutes for BioMedical Research Inc.
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* All rights reserved.
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*
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* Redistribution and use in source and binary forms, with or without
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* modification, are permitted provided that the following conditions are
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* met:
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*
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* * Redistributions of source code must retain the above copyright
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* notice, this list of conditions and the following disclaimer.
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* * Redistributions in binary form must reproduce the above
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* copyright notice, this list of conditions and the following
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* disclaimer in the documentation and/or other materials provided
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* with the distribution.
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* * Neither the name of Novartis Institutes for BioMedical Research Inc.
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* nor the names of its contributors may be used to endorse or promote
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* products derived from this software without specific prior written permission.
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*
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* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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* OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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* SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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* LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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* DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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* THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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*/
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%{
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#include <GraphMol/FMCS/FMCS.h>
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%}
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%ignore MCSParameters;
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%ignore MCSParametersInternal;
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%ignore findMCS(const std::vector<ROMOL_SPTR>& mols, const MCSParameters* params);
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%ignore checkAtomRingMatch(const MCSAtomCompareParameters& p,
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const ROMol& mol1, unsigned int atom1,
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const ROMol& mol2, unsigned int atom2);
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%ignore checkAtomCharge(const MCSAtomCompareParameters& p,
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const ROMol& mol1, unsigned int atom1,
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const ROMol& mol2, unsigned int atom2);
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%ignore checkAtomChirality(const MCSAtomCompareParameters& p,
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const ROMol& mol1, unsigned int atom1,
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const ROMol& mol2, unsigned int atom2);
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%ignore checkBondStereo(const MCSBondCompareParameters& p,
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const ROMol& mol1, unsigned int bond1,
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const ROMol& mol2, unsigned int bond2);
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%ignore checkBondRingMatch(const MCSBondCompareParameters &p,
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const ROMol& mol1, unsigned int bond1,
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const ROMol& mol2, unsigned int bond2,
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void* v_ringMatchMatrixSet);
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%include <GraphMol/FMCS/FMCS.h>
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%{
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RDKit::MCSResult findMCS(const std::vector<RDKit::ROMOL_SPTR>& mols){
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RDKit::findMCS(mols,static_cast<const RDKit::MCSParameters *>(NULL));
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};
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%}
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